Molecule editor

Current structure. Rotate with left mouse button pressed; zoom with shift-key and l.mouse button pressed.

Select monovalent atom with mouse button. Symbol and number appear in boxes below.

From the drop down menu, select the group by which this atom is to be replaced. Replacing by XX(dummy) is equivalent to deleting an atom.

Click Replace! to effect the replacement. Make sure there is sufficient room for large substituents. Consider doing a minimization in between before entering a series of groups.

Selected atom:

Number

Element

Replace by:

Ready? Then

Current Mopac input data

Try the keyword GEO-OK on the first line if a calculation fails. For amides, the keyword MMOK should be present. After modifying the input data, by making manual changes and/or by changing the predefined settings for charge and orbital data, click the apply button below to update the structure.